Molecule card · MolClass #21811

3410

3410: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21811
InChIKey: JXACIHBLOJXPAF-CYBMUJFWSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CO)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N
Standard InChI: InChI=1S/C18H27N5O5/c1-18(2,3)28-17(27)23-13(10-24)16(26)22-9-14(25)21-8-11-4-6-12(7-5-11)15(19)20/h4-7,13,24H,8-10H2,1-3H3,(H3,19,20)(H,21,25)(H,22,26)(H,23,27)/t13-/m1/s1
Stored Murcko scaffold: c1ccccc1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.239; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3410